From 9c76d3e5a891f3968a32ddfa5635e9dab6533435 Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Mon, 7 Apr 2025 11:21:54 +0200
Subject: [PATCH] new file:
m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb new file:
p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb new file:
p/PySCF/PySCF-2.8.0-foss-2023a.eb modified:
q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb
---
.../mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb | 33 ++++++++
p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb | 84 +++++++++++++++++++
p/PySCF/PySCF-2.8.0-foss-2023a.eb | 56 +++++++++++++
q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb | 2 +-
4 files changed, 174 insertions(+), 1 deletion(-)
create mode 100644 m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb
create mode 100644 p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb
create mode 100644 p/PySCF/PySCF-2.8.0-foss-2023a.eb
diff --git a/m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb b/m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb
new file mode 100644
index 00000000..71011a45
--- /dev/null
+++ b/m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2023a-PySCF-2.8.0.eb
@@ -0,0 +1,33 @@
+# IT4Innovations
+# PH 2025
+
+easyblock = 'PythonPackage'
+
+name = 'mpi4pyscf'
+version = '0.3.1'
+versionsuffix = "-PySCF-2.8.0"
+
+homepage = 'https://github.com/pyscf/mpi4pyscf'
+description = """mpi4pyscf is a plugin for PySCF which enables MPI (Message Passing Interface) parallelism."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+# clone from github and create an archive
+# instalace akorat prekopiruje f2py binarky :D
+sources = [SOURCE_TAR_GZ]
+checksums = ['5aed366b154faf9145b395d115f26c2c6fc3048fdbfddc479abbd2250f99c454']
+
+dependencies = [
+ ('Python', '3.11.3'),
+ ('mpi4py', '3.1.4'),
+ ('PySCF', '2.8.0'),
+]
+
+sanity_pip_check = False
+sanity_check_commands = [
+ "python3 -c 'from mpi4pyscf import scf'"
+]
+
+modextrapaths = {'PYTHONPATH': ''}
+
+moduleclass = 'mpi'
diff --git a/p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb b/p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb
new file mode 100644
index 00000000..dc0e9670
--- /dev/null
+++ b/p/PyQt6/PyQt-6.8.1-GCCcore-13.2.0.eb
@@ -0,0 +1,84 @@
+# IT4Innovations
+# LK 2026
+
+easyblock = 'Bundle'
+
+name = 'PyQt6'
+version = '6.8.1'
+
+homepage = 'https://www.riverbankcomputing.com/software/pyqt'
+description = """PyQt5 is a set of Python bindings for v5 of the Qt application framework from The Qt Company.
+This bundle includes PyQtWebEngine, a set of Python bindings for The Qt Company’s Qt WebEngine framework."""
+
+toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
+toolchainopts = {'cstd': 'c++11'}
+
+builddependencies = [('binutils', '2.40')]
+dependencies = [
+ ('Python', '3.11.5'),
+ ('Qt6', '6.6.3'),
+]
+
+default_easyblock = 'PythonPackage'
+
+local_pylibdir = '%(installdir)s/lib/python%(pyshortver)s/site-packages'
+
+local_pyqt6_sip_install = "sip-install --verbose --target-dir " + local_pylibdir + " "
+local_pyqt6_sip_install += "--confirm-license --no-designer-plugin --no-qml-plugin --no-tools"
+
+local_pyqtweb_configopts = "configure.py --verbose --destdir=%s/PyQt5 " % local_pylibdir
+local_pyqtweb_configopts += "--apidir=%(installdir)s/qsci --pyqt-sipdir=%(builddir)s/PyQt5-%(version)s/sip "
+local_pyqtweb_configopts += "--no-stubs --no-dist-info"
+
+local_setup_env = "export PATH=%(installdir)s/bin:$PATH && "
+local_setup_env += "export PYTHONPATH=%(installdir)s/lib/python%(pyshortver)s/site-packages:$PYTHONPATH && "
+local_sipver = '6.10.0'
+components = [
+ ('SIP', local_sipver, {
+ 'source_urls': [PYPI_SOURCE],
+ 'sources': [SOURCELOWER_TAR_GZ],
+ 'checksums': ['fa0515697d4c98dbe04d9e898d816de1427e5b9ae5d0e152169109fd21f5d29c'],
+ 'start_dir': 'sip-%s' % local_sipver,
+ 'use_pip': True,
+ 'options': {'modulename': 'PyQt6.sip'},
+ }),
+ ('PyQt-builder', '1.10.1', {
+ 'source_urls': [PYPI_SOURCE],
+ 'sources': [SOURCE_TAR_GZ],
+ 'checksums': ['967b0c7bac0331597e9f8c5b336660f173a9896830b721d6d025e14bde647e17'],
+ 'start_dir': 'PyQt-builder-%(version)s',
+ 'use_pip': True,
+ }),
+ ('PyQt6_sip', '13.10.0', {
+ 'source_urls': [PYPI_SOURCE],
+ 'sources': [SOURCELOWER_TAR_GZ],
+ 'checksums': ['d6daa95a0bd315d9ec523b549e0ce97455f61ded65d5eafecd83ed2aa4ae5350'],
+ 'start_dir': 'pyqt6_sip-%(version)s',
+ 'use_pip': True,
+ }),
+ (name, version, {
+ 'source_urls': [PYPI_SOURCE],
+ 'sources': [SOURCELOWER_TAR_GZ],
+ 'checksums': ['91d937d6166274fafd70f4dee11a8da6dbfdb0da53de05f5d62361ddf775e256'],
+ 'easyblock': 'Binary',
+ 'start_dir': 'pyqt6-%(version)s',
+ 'skipsteps': ['configure', 'build'],
+ 'install_cmd': local_setup_env + local_pyqt6_sip_install,
+ }),
+]
+
+sanity_check_paths = {
+ 'files': ['bin/pyqt-bundle', 'bin/sip-build', 'bin/sip-install'],
+ 'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+sanity_check_commands = [
+ "python -c 'import PyQt6.QtCore'",
+]
+
+modextrapaths = {
+ 'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
+ 'QT_INSTALL_DATA': 'qsci',
+}
+
+moduleclass = 'vis'
diff --git a/p/PySCF/PySCF-2.8.0-foss-2023a.eb b/p/PySCF/PySCF-2.8.0-foss-2023a.eb
new file mode 100644
index 00000000..cfe2af74
--- /dev/null
+++ b/p/PySCF/PySCF-2.8.0-foss-2023a.eb
@@ -0,0 +1,56 @@
+# IT4Innovations
+# PH 2025
+
+easyblock = 'CMakeMakeCp'
+
+name = 'PySCF'
+version = '2.8.0'
+
+homepage = 'http://www.pyscf.org'
+description = "PySCF is an open-source collection of electronic structure modules powered by Python."
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+source_urls = ['https://github.com/pyscf/pyscf/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['f53ea72b25f64cc7a3345b6f1b6e3a30c1cbf550252324731a2192dafe891149']
+
+builddependencies = [('CMake', '3.26.3')]
+
+dependencies = [
+ ('Python', '3.11.3'),
+ ('SciPy-bundle', '2023.07'), # for numpy, scipy
+ ('h5py', '3.9.0'),
+ ('libcint', '5.4.0'),
+ ('libxc', '6.2.2'),
+ ('XCFun', '2.1.1'),
+]
+
+exts_defaultclass = 'PythonPackage'
+exts_default_options = {
+ 'modulename': 'pyscf.%(name)s',
+ 'source_urls': ['https://github.com/pyscf/%(name)s/archive/'],
+ 'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+}
+
+start_dir = 'pyscf/lib'
+
+separate_build_dir = True
+
+configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"
+
+prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "
+
+_py_site_packages = 'lib/python%(pyshortver)s/site-packages'
+files_to_copy = [(['pyscf'], _py_site_packages)]
+
+sanity_check_paths = {
+ 'files': [_py_site_packages + '/pyscf/__init__.py'],
+ 'dirs': [_py_site_packages + d for d in ['/pyscf/data', '/pyscf/lib']],
+}
+
+sanity_check_commands = ["python -c 'import pyscf'"]
+
+modextrapaths = {'PYTHONPATH': ''}
+
+moduleclass = 'chem'
\ No newline at end of file
diff --git a/q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb b/q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb
index 9840e42f..3b3374a3 100644
--- a/q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb
+++ b/q/Qt6/Qt6-6.7.2-GCCcore-13.3.0.eb
@@ -56,7 +56,7 @@ dependencies = [
('fontconfig', '2.15.0'),
('zlib', '1.3.1'),
('Python', '3.12.3'),
- ('Python-bundle-PyPI', '2024.06'),
+# ('Python-bundle-PyPI', '2024.06'),
('freetype', '2.13.2'), # WebEngine
('DBus', '1.15.8'),
('libevent', '2.1.12'), # WebEngine